[CP2K:3149] Re: units of E_DENSITY_CUBE

Campomanes Ramos Pablo pablo.ca... at epfl.ch
Fri Mar 18 08:17:05 CET 2011


Dear Claudio,

if "Default unit" is not explicitly specified in the CP2K input reference for a given keyword, the default units that the code will use are atomic units. 

If you read _carefully_ the manual, you will see that default units for ABC are angstroms. Then, with this input file, you will have ABC in angstroms and E_DENSITY_CUBE in atomic units.

Regards,

Pablo.

________________________________________
From: cp... at googlegroups.com [cp... at googlegroups.com] on behalf of Claudio [marg... at gmail.com]
Sent: Friday, March 18, 2011 1:31 AM
To: cp2k
Subject: [CP2K:3149] Re: units of E_DENSITY_CUBE

Pablo, thanks for the reply. I am still unclear though ...
I never specify any units in my input file however when I input the
coordinates under

 &SUBSYS
    &CELL
      ABC xx yy zz
      ALPHA_BETA_GAMMA   aa bb gg
      PERIODIC XYZ
    &END CELL
    &COORD
<my coordinates>

they are correctly interpreted as being in A. I know this because the
output file reads:

<my coordinates>
       UNIT angstrom
       SCALED  F
     &END COORD


Therefore, I do not know what units are being used in the cube file. I
can clearly open the cube file in something like VMD and it seems like
things should be in A (bond lengths are what one would expect in A
anyway). However I am unclear about the units of the density.

I am not sure if my email is totally clear, I can try again if it is
not.

Thanks for your help!





On Mar 17, 4:19 pm, Campomanes Ramos Pablo <pablo.ca... at epfl.ch>
wrote:
> Dear Claudio,
>
> if other units are not specified in the input reference, atomic units are used.
>
> Regards,
> Pablo.
>
> ________________________________________
> From: cp... at googlegroups.com [cp... at googlegroups.com] on behalf of Claudio [marg... at gmail.com]
> Sent: Thursday, March 17, 2011 9:40 PM
> To: cp2k
> Subject: [CP2K:3147] units of E_DENSITY_CUBE
>
> Dear all, I can't find in the manual what the units are for the
> electronic density in the cube file. Is it electrons/A^3, if not how
> do I tell from output or specify this on input?
>
> Thanks,
> Claudio
>
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